Fe4O7F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-780858 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Fe4O7F

MP-ID

mp-780858

Elements

Sites

Density

4.6148

g/cm³

Volume

255.03

Å³

Cell a

9.6697

Cell b

9.6697

Cell c

4.5924

α Angle

88.37

β Angle

88.37

γ Angle

36.45

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
27.06	3.2955	100.0	(2,2,1)
27.90	3.1983	98.4	(2,2,-1)
35.55	2.5256	54.4	(1,-1,1)
35.55	2.5256	54.8	(3,1,0)
39.25	2.2952	10.4	(0,0,2)
39.25	2.2951	10.1	(4,4,0)
40.48	2.2283	14.8	(3,1,1)
41.07	2.1975	13.5	(3,1,-1)
43.56	2.0779	3.0	(2,2,2)
43.56	2.0779	2.9	(4,4,1)
44.67	2.0287	2.4	(2,2,-2)
44.67	2.0287	2.3	(4,4,-1)
53.50	1.7127	30.2	(3,1,2)
53.50	1.7126	30.2	(5,3,1)
54.46	1.6848	28.9	(3,1,-2)
54.46	1.6848	29.1	(5,3,-1)
55.79	1.6478	16.7	(4,4,2)
57.64	1.5991	15.8	(4,4,-2)
61.30	1.5123	16.9	(2,-2,0)
63.51	1.4648	4.8	(2,2,3)
63.51	1.4648	4.8	(6,6,1)
64.80	1.4387	4.5	(2,2,-3)
64.80	1.4387	4.5	(6,6,-1)
68.23	1.3745	11.4	(4,0,1)

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Energy Properties

Formation Energy/atom

-1.45416

eV/atom

Energy/atom

-7.32336

eV/atom

Energy above Hull

0.1441

eV/atom

Uncorrected Energy

-6.1321

eV/atom

Volume/atom

10.63

Å³

c/a Ratio

0.4749

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

34.2410

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.134260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8877

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3803

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.199%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8041

smaller = more stable mixing

VEC

5.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8080

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.413

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (2)

aaabzmkf aaaecrmn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780858

Reference Citation

The crystal structure and related material properties of Fe4O7F were obtained from the Materials Project database (MP-ID: mp-780858, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Fe4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66968756
_cell_length_b   9.66968756
_cell_length_c   4.59238313
_cell_angle_alpha   88.36988507
_cell_angle_beta   88.36988507
_cell_angle_gamma   36.45444278
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4O7F
_chemical_formula_sum   'Fe8 O14 F2'
_cell_volume   255.02847190
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.87287900  0.87287900  0.49407200  1.0
  Fe  Fe1  1  0.62827300  0.62827300  0.51361000  1.0
  Fe  Fe2  1  0.12454500  0.12454500  0.49856900  1.0
  Fe  Fe3  1  0.38092500  0.38092500  0.52019500  1.0
  Fe  Fe4  1  0.50139600  0.99296400  0.99328800  1.0
  Fe  Fe5  1  0.23927700  0.75881300  0.99154600  1.0
  Fe  Fe6  1  0.99296400  0.50139600  0.99328800  1.0
  Fe  Fe7  1  0.75881300  0.23927700  0.99154600  1.0
  O  O8  1  0.94952100  0.94952100  0.79923000  1.0
  O  O9  1  0.45539000  0.45539000  0.81790500  1.0
  O  O10  1  0.69959600  0.69959600  0.80678600  1.0
  O  O11  1  0.20205400  0.20205400  0.80303100  1.0
  O  O12  1  0.57304200  0.07983400  0.69097100  1.0
  O  O13  1  0.82780100  0.32640600  0.69327900  1.0
  O  O14  1  0.07983400  0.57304200  0.69097100  1.0
  O  O15  1  0.32640600  0.82780100  0.69327900  1.0
  O  O16  1  0.92575800  0.42033100  0.30850300  1.0
  O  O17  1  0.42033100  0.92575800  0.30850300  1.0
  O  O18  1  0.17491600  0.67254200  0.30593800  1.0
  O  O19  1  0.67254200  0.17491600  0.30593800  1.0
  O  O20  1  0.04910600  0.04910600  0.19402400  1.0
  O  O21  1  0.79583900  0.79583900  0.19104000  1.0
  F  F22  1  0.55112700  0.55112700  0.20221800  1.0
  F  F23  1  0.30042500  0.30042500  0.19178800  1.0

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